ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate

C16H24FNO3 — CID 107692722

IUPACethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(CCN)cc1F
InChIInChI=1S/C16H24FNO3/c1-2-20-16(19)6-4-3-5-11-21-15-8-7-13(9-10-18)12-14(15)17/h7-8,12H,2-6,9-11,18H2,1H3
InChIKeyOFQAEGCNQUSGMX-UHFFFAOYSA-N
MW297.37 g/mol
LogP2.83
Rot. Bonds10

About ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate

ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate (PubChem CID 107692722) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate
PubChem CID107692722
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Nameethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(CCN)cc1F
InChIInChI=1S/C16H24FNO3/c1-2-20-16(19)6-4-3-5-11-21-15-8-7-13(9-10-18)12-14(15)17/h7-8,12H,2-6,9-11,18H2,1H3
InChIKeyOFQAEGCNQUSGMX-UHFFFAOYSA-N
XLogP2.83
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
CID 164576661
ethyl 6-(2-fluoro-5-methylphenoxy)hexanoate
CID 64855551
2-[3-fluoro-4-(2-methoxyethoxy)phenyl]ethanamine
CID 107692598
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
3-[4-(2-aminoethyl)-2-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 107692701
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
2-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 107692822
2-[4-(2-ethoxyphenoxy)-3-fluorophenyl]ethanamine
CID 63817515
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
ethyl 5-(3,4,5-trifluorophenoxy)pentanoate
CID 91655865

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate?
The IUPAC name of ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate (CID 107692722) is ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate?
The canonical SMILES for ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate is CCOC(=O)CCCCCOc1ccc(CCN)cc1F.
What is the InChIKey of ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate?
The InChIKey is OFQAEGCNQUSGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-2-20-16(19)6-4-3-5-11-21-15-8-7-13(9-10-18)12-14(15)17/h7-8,12H,2-6,9-11,18H2,1H3.
What are the key properties of ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate?
ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate has a molecular weight of 297.37 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate is sourced from PubChem (CID 107692722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).